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qmd plus properties test case
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#
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# water - S0 HF/6-31G* geometry
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# ground state HF/6-31G* MD
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# time step = 10 a.u.
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# number of steps = 200
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# Berendsen thermostat, default tau
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# 200 K
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# translations and rotations every 10 steps
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# random seed set to 12345
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#
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start qmd_dft_h2o_berendsen_props
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echo
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print low
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geometry noautosym noautoz
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O 0.00000000 -0.01681748 0.11334792
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H 0.00000000 0.81325914 -0.34310308
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H 0.00000000 -0.67863597 -0.56441201
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end
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basis
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* library 6-31G*
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end
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dft
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xc hfexch 1.0
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end
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qmd
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nstep_nucl 200
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dt_nucl 10.d0
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targ_temp 200.d0
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com_step 10
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rand_seed 12345
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thermostat berendsen
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property 5
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end
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property
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dipole
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shielding 1 1
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end
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task dft qmd
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13074
QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.out
Normal file
13074
QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.out
Normal file
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